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CAS 6769-80-8 5-BROMO-6-CHLORO-3-INDOLYL PHOSPHATE P-TOLUIDINE SALT molecular structure lightbox
CAS RN: 6769-80-8

5-BROMO-6-CHLORO-3-INDOLYL PHOSPHATE P-TOLUIDINE SALT

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251115 100mg In stock Shandong Inquiry
Batchno.20250509 1g In stock Shanghai, Shandong Inquiry
Batchno.20250603 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS6769-80-8
  • Purity/Analytical Methods: >99.0%
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6769-80-8 / (5-bromo-6-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylaniline

Standard CAS: 6769-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6769-80-8
Multi CAS
Yes
Molecular Formula
C15H15BRCLN2O4P
Molecular Weight
433.620000
Exact Mass
431.964130
InChI
InChI=1S/C8H6BrClNO4P.C7H9N/c9-5-1-4-7(2-6(5)10)11-3-8(4)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3
InChIKey
WUHVYTJTZAKPOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
4
Molar refractivity
99.27
TPSA
108.57

LogP / Solubility

WLOGP
4.63
MLOGP
4.1
XLogP3
4.63
Consensus LogP
4.45
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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